MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01066863

Type: Neutral
Formula: C₁₅H₁₉N₃O

SMILES:

O=C(NC(CC)(C)C)c1[nH]nc(c1)-c1ccccc1

InChI:

InChI=1/C15H19N3O/c1-4-15(2,3)16-14(19)13-10-12(17-18-13)11-8-6-5-7-9-11/h5-10H,4H2,1-3H3,(H,16,19)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0319 kcal/mol

Physical Properties
Molecular Weight: 257.337 g/mol	logS: -3.69855	SlogP: 2.9951	Reactive groups: 0

Topological Properties
Globularity: 0.030207	Sterimol/B1: 3.2817	Sterimol/B2: 3.62149	Sterimol/B3: 3.62681
Sterimol/B4: 4.32918	Sterimol/L: 17.364

Surface and Volume Properties
Accessible surface: 507.38	Positive charged surface: 302.818	Negative charged surface: 204.563	Volume: 264
Hydrophobic surface: 363.129	Hydrophilic surface: 144.251

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.